(9S,13S,16S)-9-benzyl-13-methyl-3-[(2-methyl-3-pyridinyl)amino]-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-16-ol

C31H34N2O — CID 177379433

IUPAC(9S,13S,16S)-9-benzyl-13-methyl-3-[(2-methyl-3-pyridinyl)amino]-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-16-ol
SMILESCc1ncccc1Nc1ccc2c(c1)CCC1=C3C[C@@H](O)C[C@]3(C)CC[C@]12Cc1ccccc1
InChIInChI=1S/C31H34N2O/c1-21-29(9-6-16-32-21)33-24-11-13-26-23(17-24)10-12-27-28-18-25(34)20-30(28,2)14-15-31(26,27)19-22-7-4-3-5-8-22/h3-9,11,13,16-17,25,33-34H,10,12,14-15,18-20H2,1-2H3/t25-,30+,31-/m1/s1
InChIKeyDFZYMRBKXQWSTE-SDDUWZMOSA-N
MW450.63 g/mol
LogP6.81
Rot. Bonds4

About (9S,13S,16S)-9-benzyl-13-methyl-3-[(2-methyl-3-pyridinyl)amino]-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-16-ol

(9S,13S,16S)-9-benzyl-13-methyl-3-[(2-methyl-3-pyridinyl)amino]-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-16-ol (PubChem CID 177379433) has the molecular formula C31H34N2O and a molecular weight of 450.63 g/mol. Its IUPAC name is (9S,13S,16S)-9-benzyl-13-methyl-3-[(2-methyl-3-pyridinyl)amino]-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-16-ol.

Molecular Properties

Compound Name(9S,13S,16S)-9-benzyl-13-methyl-3-[(2-methyl-3-pyridinyl)amino]-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-16-ol
PubChem CID177379433
Molecular FormulaC31H34N2O
Molecular Weight450.63 g/mol
Exact Mass450.27
IUPAC Name(9S,13S,16S)-9-benzyl-13-methyl-3-[(2-methyl-3-pyridinyl)amino]-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-16-ol
SMILESCc1ncccc1Nc1ccc2c(c1)CCC1=C3C[C@@H](O)C[C@]3(C)CC[C@]12Cc1ccccc1
InChIInChI=1S/C31H34N2O/c1-21-29(9-6-16-32-21)33-24-11-13-26-23(17-24)10-12-27-28-18-25(34)20-30(28,2)14-15-31(26,27)19-22-7-4-3-5-8-22/h3-9,11,13,16-17,25,33-34H,10,12,14-15,18-20H2,1-2H3/t25-,30+,31-/m1/s1
InChIKeyDFZYMRBKXQWSTE-SDDUWZMOSA-N
XLogP6.81
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.63
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (9S,13S,16S)-9-benzyl-13-methyl-3-[(2-methyl-3-pyridinyl)amino]-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-16-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S,13S,16S)-9-benzyl-13-methyl-3-[(2-methyl-3-pyridinyl)amino]-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-16-ol?
The IUPAC name of (9S,13S,16S)-9-benzyl-13-methyl-3-[(2-methyl-3-pyridinyl)amino]-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-16-ol (CID 177379433) is (9S,13S,16S)-9-benzyl-13-methyl-3-[(2-methyl-3-pyridinyl)amino]-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-16-ol.
What is the SMILES notation for (9S,13S,16S)-9-benzyl-13-methyl-3-[(2-methyl-3-pyridinyl)amino]-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-16-ol?
The canonical SMILES for (9S,13S,16S)-9-benzyl-13-methyl-3-[(2-methyl-3-pyridinyl)amino]-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-16-ol is Cc1ncccc1Nc1ccc2c(c1)CCC1=C3C[C@@H](O)C[C@]3(C)CC[C@]12Cc1ccccc1.
What is the InChIKey of (9S,13S,16S)-9-benzyl-13-methyl-3-[(2-methyl-3-pyridinyl)amino]-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-16-ol?
The InChIKey is DFZYMRBKXQWSTE-SDDUWZMOSA-N. The full InChI is InChI=1S/C31H34N2O/c1-21-29(9-6-16-32-21)33-24-11-13-26-23(17-24)10-12-27-28-18-25(34)20-30(28,2)14-15-31(26,27)19-22-7-4-3-5-8-22/h3-9,11,13,16-17,25,33-34H,10,12,14-15,18-20H2,1-2H3/t25-,30+,31-/m1/s1.
What are the key properties of (9S,13S,16S)-9-benzyl-13-methyl-3-[(2-methyl-3-pyridinyl)amino]-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-16-ol?
(9S,13S,16S)-9-benzyl-13-methyl-3-[(2-methyl-3-pyridinyl)amino]-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-16-ol has a molecular weight of 450.63 g/mol, XLogP of 6.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,13S,16S)-9-benzyl-13-methyl-3-[(2-methyl-3-pyridinyl)amino]-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-16-ol is sourced from PubChem (CID 177379433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).